Understanding glassy dynamics from the free-energy landscape

Many interesting features of the dynamics of simple liquids near the glass transition may be understood in terms of properties of the free-energy landscape obtained from numerical studies of a model free-energy functional. Main results obtained from this approach are summarized and a list of references to relevant publications is provided. (C) 2002 Elsevier Science B.V. All rights reserved.

Spatio-temporal landscape modelling for natural hazard vulnerability analysis in select watersheds of Central Western Ghats

Natural hazards such as landslides are triggered by numerous factors such as ground movements, rock falls, slope failure, debris flows, slope instability, etc. Changes in slope stability happen due to human intervention, anthropogenic activities, change in soil structure, loss or absence of vegetation (changes in land cover), etc. Loss of vegetation happens when the forest is fragmented due to anthropogenic activities. Hence land cover mapping with forest fragmentation can provide vital information for visualising the regions that require immediate attention from slope stability aspects. The main objective of this paper is to understand the rate of change in forest landscape from 1973 to 2004 through multi-sensor remote sensing data analysis. The forest fragmentation index presented here is based on temporal land use information and forest fragmentation model, in which the forest pixels are classified as patch, transitional, edge, perforated, and interior, that give a measure of forest continuity. The analysis carried out for five prominent watersheds of Uttara Kannada district– Aganashini, Bedthi, Kali, Sharavathi and Venkatpura revealed that interior forest is continuously decreasing while patch, transitional, edge and perforated forest show increasing trend. The effect of forest fragmentation on landslide occurrence was visualised by overlaying the landslide occurrence points on classified image and forest fragmentation map. The increasing patch and transitional forest on hill slopes are the areas prone to landslides, evident from the field verification, indicating that deforestation is a major triggering factor for landslides. This emphasises the need for immediate conservation measures for sustainable management of the landscape. Quantifying and describing land use - land cover change and fragmentation is crucial for assessing the effect of land management policies and environmental protection decisions.

Characterisation of Landscape with Forest Fragmentation Dynamics

Land cover (LC) and land use (LU) dynamics induced by human and natural processes play a major role in global as well as regional patterns of landscapes influencing biodiversity, hydrology, ecology and climate. Changes in LC features resulting in forest fragmentations have posed direct threats to biodiversity, endangering the sustainability of ecological goods and services. Habitat fragmentation is of added concern as the residual spatial patterns mitigate or exacerbate edge effects. LU dynamics are obtained by classifying temporal remotely sensed satellite imagery of different spatial and spectral resolutions. This paper reviews five different image classification algorithms using spatio-temporal data of a temperate watershed in Himachal Pradesh, India. Gaussian Maximum Likelihood classifier was found to be apt for analysing spatial pattern at regional scale based on accuracy assessment through error matrix and ROC (receiver operating characteristic) curves. The LU information thus derived was then used to assess spatial changes from temporal data using principal component analysis and correspondence analysis based image differencing. The forest area dynamics was further studied by analysing the different types of fragmentation through forest fragmentation models. The computed forest fragmentation and landscape metrics show a decline of interior intact forests with a substantial increase in patch forest during 1972-2007.

Characterization of the dynamics of glass-forming liquids from the properties of the potential energy landscape

We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation description of the activated jump dynamics among the local minima of the potential energy (the so-called inherent structures) that characterize the potential energy landscape of the system. We study the dynamics of a small atomic cluster using this description as well as molecular dynamics simulations and demonstrate the usefulness of our approach for this system. Many of the remarkable features of the complex dynamics of glassy systems emerge from the activated dynamics in the potential energy landscape of the atomic cluster. The dynamics of the system exhibits typical characteristics of a strong supercooled liquid when the system is allowed to explore the full configuration space. This behavior arises because the dynamics is dominated by a few lowest-lying minima of the potential energy and the potential energy barriers between these minima. When the system is constrained to explore only a limited region of the potential energy landscape that excludes the basins of attraction of a few lowest-lying minima, the dynamics is found to exhibit the characteristics of a fragile liquid.

Unusual co-crystal of isonicotinamide: the structural landscape in crystal engineering

The idea of a structural landscape is based on the fact that a large number of crystal structures can be associated with a particular organic molecule. Taken together, all these structures constitute the landscape. The landscape includes polymorphs, pseudopolymorphs and solvates. Under certain circumstances, it may also include multicomponent crystals (or co-crystals) that contain the reference molecule as one of the components. Under still other circumstances, the landscape may include the crystal structures of molecules that are closely related to the reference molecule. The idea of a landscape is to facilitate the understanding of the process of crystallization. It includes all minima that can, in principle, be accessed by the molecule in question as it traverses the path from solution to the crystal. Isonicotinamide is a molecule that is known to form many co-crystals. We report here a 2 : 1 co-crystal of this amide with 3,5-dinitrobenzoic acid, wherein an unusual N-H center dot center dot center dot N hydrogen-bonded pattern is observed. This crystal structure offers some hints about the recognition processes between molecules that might be implicated during crystallization. Also included is a review of other recent results that illustrate the concept of the structural landscape.

Insights to urban dynamics through landscape spatial pattern analysis

Urbanisation is a dynamic complex phenomenon involving large scale changes in the land uses at local levels. Analyses of changes in land uses in urban environments provide a historical perspective of land use and give an opportunity to assess the spatial patterns, correlation, trends, rate and impacts of the change, which would help in better regional planning and good governance of the region. Main objective of this research is to quantify the urban dynamics using temporal remote sensing data with the help of well-established landscape metrics. Bangalore being one of the rapidly urbanising landscapes in India has been chosen for this investigation. Complex process of urban sprawl was modelled using spatio temporal analysis. Land use analyses show 584% growth in built-up area during the last four decades with the decline of vegetation by 66% and water bodies by 74%. Analyses of the temporal data reveals an increase in urban built up area of 342.83% (during 1973-1992), 129.56% (during 1992-1999), 106.7% (1999-2002), 114.51% (2002-2006) and 126.19% from 2006 to 2010. The Study area was divided into four zones and each zone is further divided into 17 concentric circles of 1 km incrementing radius to understand the patterns and extent of the urbanisation at local levels. The urban density gradient illustrates radial pattern of urbanisation for the period 1973-2010. Bangalore grew radially from 1973 to 2010 indicating that the urbanisation is intensifying from the central core and has reached the periphery of the Greater Bangalore. Shannon's entropy, alpha and beta population densities were computed to understand the level of urbanisation at local levels. Shannon's entropy values of recent time confirms dispersed haphazard urban growth in the city, particularly in the outskirts of the city. This also illustrates the extent of influence of drivers of urbanisation in various directions. Landscape metrics provided in depth knowledge about the sprawl. Principal component analysis helped in prioritizing the metrics for detailed analyses. The results clearly indicates that whole landscape is aggregating to a large patch in 2010 as compared to earlier years which was dominated by several small patches. The large scale conversion of small patches to large single patch can be seen from 2006 to 2010. In the year 2010 patches are maximally aggregated indicating that the city is becoming more compact and more urbanised in recent years. Bangalore was the most sought after destination for its climatic condition and the availability of various facilities (land availability, economy, political factors) compared to other cities. The growth into a single urban patch can be attributed to rapid urbanisation coupled with the industrialisation. Monitoring of growth through landscape metrics helps to maintain and manage the natural resources. (C) 2012 Elsevier B.V. All rights reserved.

Structural landscape of benzoic acid: using experimental crystal structures of fluorobenzoic acids as a probe

Experimental crystal structures of mono and polyfluorinated benzoic acids correspond to high energy computed crystal structures of benzoic acid itself, thereby permitting access to its structural landscape.

When good neighbors don't need fences: temporal landscape partitioning among baboon social groups

Intraspecific competition is a key factor shaping space-use strategies and movement decisions in many species, yet how and when neighbors utilize shared areas while exhibiting active avoidance of one another is largely unknown. Here, we investigated temporal landscape partitioning in a population of wild baboons (Papio cynocephalus). We used global positioning system (GPS) collars to synchronously record the hourly locations of five baboon social groups for similar to 900 days, and we used behavioral, demographic, and life history data to measure factors affecting use of overlap areas. Annual home ranges of neighboring groups overlapped substantially, as predicted (baboons are considered non-territorial), but home ranges overlapped less when space use was assessed over shorter time scales. Moreover, neighboring groups were in close spatial proximity to one another on fewer days than predicted by a null model, suggesting an avoidance-based spacing pattern. At all time scales examined (monthly, biweekly, and weekly), time spent in overlap areas was greater during time periods when groups fed on evenly dispersed, low-quality foods. The percent of fertile females in social groups was negatively correlated with time spent in overlap areas only during weekly time intervals. This suggests that broad temporal changes in ecological resources are a major predictor of how intensively overlap areas are used, and groups modify these ecologically driven spacing patterns at short time scales based on female reproductive status. Together, these findings offer insight into the economics of territoriality by highlighting the dynamics of spacing patterns at differing time scales.

A landscape-level assessment of Asian elephant habitat, its population and elephant-human conflict in the Anamalai hill ranges of southern Western Ghats, India

Spatial information at the landscape scale is extremely important for conservation planning, especially in the case of long-ranging vertebrates. The biodiversity-rich Anamalai hill ranges in the Western Ghats of southern India hold a viable population for the long-term conservation of the Asian elephant. Through rapid but extensive field surveys we mapped elephant habitat, corridors, vegetation and land-use patterns, estimated the elephant population density and structure, and assessed elephant-human conflict across this landscape. GIS and remote sensing analyses indicate that elephants are distributed among three blocks over a total area of about 4600 km(2). Approximately 92% remains contiguous because of four corridors; however, under 4000 km2 of this area may be effectively used by elephants. Nine landscape elements were identified, including five natural vegetation types, of which tropical moist deciduous forest is dominant. Population density assessed through the dung count method using line transects covering 275 km of walk across the effective elephant habitat of the landscape yielded a mean density of 1.1 (95% Cl = 0.99-1.2) elephant/km(2). Population structure from direct sighting of elephants showed that adult male elephants constitute just 2.9% and adult females 42.3% of the population with the rest being subadults (27.4%), juveniles (16%) and calves (11.4%). Sex ratios show an increasing skew toward females from juvenile (1:1.8) to sub-adult (1:2.4) and adult (1:14.7) indicating higher mortality of sub-adult and adult males that is most likely due to historical poaching for ivory. A rapid questionnaire survey and secondary data on elephant-human conflict from forest department records reveals that villages in and around the forest divisions on the eastern side of landscape experience higher levels of elephant-human conflict than those on the western side; this seems to relate to a greater degree of habitat fragmentation and percentage farmers cultivating annual crops in the east. We provide several recommendations that could help maintain population viability and reduce elephant-human conflict of the Anamalai elephant landscape. (C) 2013 Deutsche Gesellschaft far Saugetierkunde. Published by Elsevier GmbH. All rights reserved.

Communication: Benzene dimer-The free energy landscape

Establishing the relative orientation of the two benzene molecules in the dimer has remained an enigmatic challenge. Consensus has narrowed the choice of structures to either a T-shape, that may be tilted, or a parallel displaced arrangement, but the relatively small energy differences makes identifying the global minimum difficult. Here we report an ab initio Car-Parrinello Molecular Dynamics based metadynamics computation of the free-energy landscape of the benzene dimer. Our calculations show that although competing structures may be isoenergetic, free energy always favors a tilted T-shape geometry at all temperatures where the bound benzene dimer exist. (C) 2013 AIP Publishing LLC.

Structural landscape of the 1: 1 benzoic acid : isonicotinamide cocrystal

The acid-pyridine heterosynthon may be used as a `` molecular'' module to probe the structural landscape of the benzoic acid : isonicotinamide 1 : 1 cocrystal, BA: INA. Experimental structures of 1 : 1 cocrystals of fluorobenzoic acids (FBA) with isonicotinamide (INA) contain this heterosynthon and correspond to high-energy structures of 1 : 1 BA : INA.

Combinatorial Exploration of the Structural Landscape of Acid-Pyridine Cocrystals

The structural landscape of acid-pyridine cocrystals is explored by adopting a combinatorial matrix method with 4-substituted benzoic acids and 4-substituted pyridines. The choice of the system restricts the primary synthon to the robust acid-pyridine entity. This methodology accordingly provides hints toward the formation of secondary synthons. The pK(a) rule is validated in the landscape by taking all components of the matrix together and exploring it as a whole. Along with the global features, the exploration of landscapes reveals some local features. Apart from the identification of secondary synthons, it also sheds light on the propensity of hydration in cocrystals, synthon competition, and certain topological similarities. The method described here combines two approaches, namely, database analysis and high throughput crystallography, to extract more information with minimal extra experimental effort.

SPATIO-TEMPORAL DYNAMICS ALONG THE TERRAIN GRADIENT OF DIVERSE LANDSCAPE

Land use (LU) land cover (LC) information at a temporal scale illustrates the physical coverage of the Earth's terrestrial surface according to its use and provides the intricate information for effective planning and management activities. LULC changes are stated as local and location specific, collectively they act as drivers of global environmental changes. Understanding and predicting the impact of LULC change processes requires long term historical restorations and projecting into the future of land cover changes at regional to global scales. The present study aims at quantifying spatio temporal landscape dynamics along the gradient of varying terrains presented in the landscape by multi-data approach (MDA). MDA incorporates multi temporal satellite imagery with demographic data and other additional relevant data sets. The gradient covers three different types of topographic features, planes; hilly terrain and coastal region to account the significant role of elevation in land cover change. The seasonality is another aspect to be considered in the vegetation dominated landscapes; variations are accounted using multi seasonal data. Spatial patterns of the various patches are identified and analysed using landscape metrics to understand the forest fragmentation. The prediction of likely changes in 2020 through scenario analysis has been done to account for the changes, considering the present growth rates and due to the proposed developmental projects. This work summarizes recent estimates on changes in cropland, agricultural intensification, deforestation, pasture expansion, and urbanization as the causal factors for LULC change.